Project name: cb1b63d55fc3ec8

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVECILKKGESSEKILEKVREMIEKILKKVECDGQDAEMIQEVREMLNKMIEEVECKLKKGESSSVILEDVKEMAKKILDKVEKQSS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cb1b63d55fc3ec8/tmp/folded.pdb                (00:04:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:36)

• Minimal score value: -4.4882
• Maximal score value: 0.0
• Average score: -2.2476
• Total score value: -229.2565

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	S	A	-1.3011
2	S	A	-1.5077
3	I	A	0.0000
4	E	A	-3.2748
5	E	A	-2.9613
6	V	A	0.0000
7	K	A	-3.6479
8	K	A	-3.6666
9	M	A	-2.9243
10	L	A	0.0000
11	E	A	-3.6317
12	D	A	-3.6104
13	M	A	0.0000
14	I	A	-2.3745
15	K	A	-2.9372
16	E	A	-2.3394
17	V	A	0.0000
18	E	A	-2.2089
19	C	A	-1.7180
20	I	A	-2.0880
21	L	A	0.0000
22	K	A	-2.9819
23	K	A	-3.0918
24	G	A	-2.4864
25	E	A	-2.8813
26	S	A	-2.2280
27	S	A	-2.4797
28	E	A	-3.2888
29	K	A	-3.3643
30	I	A	0.0000
31	L	A	-3.0002
32	E	A	-3.9926
33	K	A	-3.4086
34	V	A	0.0000
35	R	A	-4.3405
36	E	A	-4.3413
37	M	A	0.0000
38	I	A	0.0000
39	E	A	-4.4882
40	K	A	-3.9376
41	I	A	0.0000
42	L	A	-2.9171
43	K	A	-3.4014
44	K	A	-2.7076
45	V	A	0.0000
46	E	A	-3.2975
47	C	A	-1.4365
48	D	A	-2.0787
49	G	A	-1.7981
50	Q	A	-2.5158
51	D	A	-3.2986
52	A	A	-2.4152
53	E	A	-3.1357
54	M	A	0.0000
55	I	A	-3.0233
56	Q	A	-3.4631
57	E	A	-3.3829
58	V	A	0.0000
59	R	A	-4.1736
60	E	A	-3.6215
61	M	A	-2.7048
62	L	A	0.0000
63	N	A	-3.5826
64	K	A	-3.4448
65	M	A	0.0000
66	I	A	-2.7444
67	E	A	-3.2380
68	E	A	-3.1192
69	V	A	0.0000
70	E	A	-2.8233
71	C	A	-2.3991
72	K	A	-2.6218
73	L	A	-2.5587
74	K	A	-3.1584
75	K	A	-3.1989
76	G	A	-2.4552
77	E	A	-2.0122
78	S	A	-0.8539
79	S	A	-1.0404
80	S	A	-0.9548
81	V	A	-0.6741
82	I	A	0.0000
83	L	A	-1.6400
84	E	A	-2.7750
85	D	A	-2.8145
86	V	A	0.0000
87	K	A	-3.5322
88	E	A	-3.8272
89	M	A	-2.9357
90	A	A	0.0000
91	K	A	-3.8071
92	K	A	-3.2503
93	I	A	0.0000
94	L	A	-2.9519
95	D	A	-3.5120
96	K	A	-3.1565
97	V	A	0.0000
98	E	A	-3.8447
99	K	A	-3.6380
100	Q	A	-3.2427
101	S	A	-2.0398
102	S	A	-1.5347

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-2.458	0.0477
4.5	-2.6397	0.0
5.0	-2.8827	0.0
5.5	-3.1377	0.0
6.0	-3.3417	0.0
6.5	-3.4414	0.0
7.0	-3.4215	0.0
7.5	-3.3102	0.0
8.0	-3.1488	0.0
8.5	-2.9621	0.0
9.0	-2.759	0.0